(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid

C10H15F2NO2 — CID 129219838

IUPAC(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCN1CCCC(F)(F)C1
InChIInChI=1S/C10H15F2NO2/c11-10(12)5-3-7-13(8-10)6-2-1-4-9(14)15/h1,4H,2-3,5-8H2,(H,14,15)/b4-1+
InChIKeyDSLICKBINHLHQO-DAFODLJHSA-N
MW219.23 g/mol
LogP1.75
Rot. Bonds4

About (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid

(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid (PubChem CID 129219838) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid
PubChem CID129219838
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCN1CCCC(F)(F)C1
InChIInChI=1S/C10H15F2NO2/c11-10(12)5-3-7-13(8-10)6-2-1-4-9(14)15/h1,4H,2-3,5-8H2,(H,14,15)/b4-1+
InChIKeyDSLICKBINHLHQO-DAFODLJHSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid (CID 129219838) is (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid is O=C(O)/C=C/CCN1CCCC(F)(F)C1.
What is the InChIKey of (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The InChIKey is DSLICKBINHLHQO-DAFODLJHSA-N. The full InChI is InChI=1S/C10H15F2NO2/c11-10(12)5-3-7-13(8-10)6-2-1-4-9(14)15/h1,4H,2-3,5-8H2,(H,14,15)/b4-1+.
What are the key properties of (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid?
(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid is sourced from PubChem (CID 129219838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).